7-(2-hydroxyethyl)-2-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 401103
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: n12c(nc(cc1=O)CN1CC3(C(=O)N(CCC3)CCO)CC1)cccc2
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1cc(=O)n2c(n1)cccc2
• InChI: InChI=1S/C19H24N4O3/c24-11-10-22-7-3-5-19(18(22)26)6-9-21(14-19)13-15-12-17(25)23-8-2-1-4-16(23)20-15/h1-2,4,8,12,24H,3,5-7,9-11,13-14H2
• InChIKey: SVUQWTYAINHJCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-hydroxyethyl)-2-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-(2-hydroxyethyl)-2-({4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-{[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574232
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2275352
• LogD (pH = 7.4): -1.4797516
• Log P: -0.3362174
• Molar Refractivity: 100.9239 cm^3
• Polarizability: 37.397255 Å^3
• Polar Surface Area: 76.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.35
• LOG S: -3.41
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 4